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PUBCHEM-ZINC06380759

 MMsINC code: MMs03694733
Type: Neutral
Formula: C16H20N2O3S
SMILES:   S(C=1N(OCCC)C(=O)NC(=O)C=1C)c1cc(cc(c1)C)C
InChI:   InChI=1/C16H20N2O3S/c1-5-6-21-18-15(12(4)14(19)17-16(18)20)22-13-8-10(2)7-11(3)9-13/h7-9H,5-6H2,1-4H3,(H,17,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.413 g/mol  logS: -5.22589  SlogP: 3.52044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.307181  Sterimol/B1: 2.42728  Sterimol/B2: 4.30903  Sterimol/B3: 4.90892
  Sterimol/B4: 10.1437  Sterimol/L: 12.2215 
 
 Surface and Volume Properties
  Accessible surface: 565.558  Positive charged surface: 346.796  Negative charged surface: 218.761  Volume: 303.375
  Hydrophobic surface: 408.147  Hydrophilic surface: 157.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.